2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane

C39H52O8 — CID 101174517

IUPAC2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane
SMILESC=CCOCCCCCCCOc1ccc(-c2ccc(OCc3ccc(COCC4COCCOCCOCCO4)cc3)cc2)cc1
InChIInChI=1S/C39H52O8/c1-2-20-40-21-6-4-3-5-7-22-45-37-16-12-35(13-17-37)36-14-18-38(19-15-36)47-30-34-10-8-33(9-11-34)29-44-32-39-31-43-26-25-41-23-24-42-27-28-46-39/h2,8-19,39H,1,3-7,20-32H2
InChIKeyRXHSVHZEZVTUIL-UHFFFAOYSA-N
MW648.84 g/mol
LogP7.43
Rot. Bonds19

About 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane

2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane (PubChem CID 101174517) has the molecular formula C39H52O8 and a molecular weight of 648.84 g/mol. Its IUPAC name is 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane.

Molecular Properties

Compound Name2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane
PubChem CID101174517
Molecular FormulaC39H52O8
Molecular Weight648.84 g/mol
Exact Mass648.37
IUPAC Name2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane
SMILESC=CCOCCCCCCCOc1ccc(-c2ccc(OCc3ccc(COCC4COCCOCCOCCO4)cc3)cc2)cc1
InChIInChI=1S/C39H52O8/c1-2-20-40-21-6-4-3-5-7-22-45-37-16-12-35(13-17-37)36-14-18-38(19-15-36)47-30-34-10-8-33(9-11-34)29-44-32-39-31-43-26-25-41-23-24-42-27-28-46-39/h2,8-19,39H,1,3-7,20-32H2
InChIKeyRXHSVHZEZVTUIL-UHFFFAOYSA-N
XLogP7.43
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane?
The IUPAC name of 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane (CID 101174517) is 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane.
What is the SMILES notation for 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane?
The canonical SMILES for 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane is C=CCOCCCCCCCOc1ccc(-c2ccc(OCc3ccc(COCC4COCCOCCOCCO4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane?
The InChIKey is RXHSVHZEZVTUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O8/c1-2-20-40-21-6-4-3-5-7-22-45-37-16-12-35(13-17-37)36-14-18-38(19-15-36)47-30-34-10-8-33(9-11-34)29-44-32-39-31-43-26-25-41-23-24-42-27-28-46-39/h2,8-19,39H,1,3-7,20-32H2.
What are the key properties of 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane?
2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane has a molecular weight of 648.84 g/mol, XLogP of 7.43, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[4-(7-prop-2-enoxyheptoxy)phenyl]phenoxy]methyl]phenyl]methoxymethyl]-1,4,7,10-tetraoxacyclododecane is sourced from PubChem (CID 101174517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).